1-(6-amino-1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 118378
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2c(cc(cc2)N)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCc2c1ccc(c2)N
• InChI: InChI=1S/C12H16N2O/c1-2-12(15)14-7-3-4-9-8-10(13)5-6-11(9)14/h5-6,8H,2-4,7,13H2,1H3
• InChIKey: CRGYBLVANYZALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: 1-propionyl-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD10016627
• PubChem SID: 162091186
• PubChem CID: 28418431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4201214
• LogD (pH = 7.4): 1.4309494
• Log P: 1.4310893
• Molar Refractivity: 61.2748 cm^3
• Polarizability: 22.979706 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.582

Product Information

• Purity: 95+%